LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      full

pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style      class2
angle_style     harmonic
kspace_style    pppm/tip4p 0.0001

read_data       data.h2o-smart
Reading data file ...
  orthogonal box = (-0.1607 0.08867 -0.104992) to (12.2637 12.51307 12.319408)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  192 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  orthogonal box = (-0.1607 0.08867 -0.104992) to (12.2637 12.51307 12.319408)
  1 by 2 by 2 MPI processor grid
  reading bonds ...
  128 bonds
  reading angles ...
  64 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.005 seconds

pair_coeff  * 2  0.0     0.0
pair_coeff  1 1  0.1852  3.1589022

#q-tip4pf bond parameters
bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
angle_coeff     1 43.93  107.4

timestep        0.5

velocity        all create 300.0 1112 dist gaussian mom yes

thermo          100
thermo_style    custom step temp pe ke etotal

# smart sampling with GLE: best efficiency on slow diffusive modes,
# and as good as possible on higher-frequency modes
fix             1 all gle 6 300.0 300.0 31415 smart.A
Reading fix gle A matrix potential file smart.A with DATE: 2014-11-24

#dump           1 all atom 100 h2o-smart.lammpstrj

#dump           2 all image 1000 h2o-smart.*.jpg element element #               zoom 1.4
#dump_modify    2 pad 5 element O H

#dump           3 all movie 100 movie.mp4 element element #               zoom 1.4
#dump_modify    3 pad 5 element O H

run             10000
PPPM initialization ...
  extracting TIP4P info from pair style
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.35241702
  grid = 10 10 10
  stencil order = 5
  estimated absolute RMS force accuracy = 0.022972221
  estimated relative force accuracy = 6.918016e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 2448 250
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4128499999999997. This may lead to errors. (src/comm.cpp:743)
WARNING: Increasing communication cutoff to 11.08905 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.294299
  ghost atom cutoff = 11.08905
  binsize = 5.1471495, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/tip4p/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.97 | 14.97 Mbytes
   Step          Temp          PotEng         KinEng         TotEng    
         0   300           -670.21266      170.80042     -499.41224    
       100   303.66015     -662.77414      172.88427     -489.88987    
       200   306.79923     -671.02438      174.67145     -496.35293    
       300   290.17341     -665.18283      165.2058      -499.97704    
       400   286.52996     -660.33726      163.13145     -497.20581    
       500   298.99576     -669.50704      170.22867     -499.27837    
       600   284.20772     -669.51612      161.80932     -507.70679    
       700   298.04323     -670.24922      169.68636     -500.56286    
       800   285.31421     -660.21355      162.43929     -497.77426    
       900   286.2928      -654.11615      162.99643     -491.11971    
      1000   290.98859     -653.34541      165.66991     -487.6755     
      1100   304.75884     -657.74574      173.50979     -484.23596    
      1200   283.53881     -652.99783      161.42849     -491.56934    
      1300   286.53277     -643.78299      163.13305     -480.64994    
      1400   307.35733     -662.55482      174.9892      -487.56562    
      1500   299.23284     -664.97954      170.36365     -494.61589    
      1600   292.49693     -661.55981      166.52866     -495.03115    
      1700   275.3248      -661.35032      156.75197     -504.59835    
      1800   267.82142     -646.92639      152.48003     -494.44636    
      1900   291.99954     -659.83713      166.24548     -493.59165    
      2000   297.66001     -660.45896      169.46818     -490.99078    
      2100   273.90694     -652.91456      155.94473     -496.96983    
      2200   287.83999     -664.17812      163.8773      -500.30082    
      2300   285.71849     -658.87513      162.66945     -496.20567    
      2400   297.82924     -662.20242      169.56453     -492.63789    
      2500   293.53313     -658.7189       167.1186      -491.6003     
      2600   297.72724     -657.83214      169.50645     -488.32568    
      2700   299.06886     -660.70997      170.27029     -490.43969    
      2800   301.04209     -662.65393      171.39371     -491.26022    
      2900   324.5173      -678.14646      184.75896     -493.38749    
      3000   314.46256     -672.85725      179.03445     -493.82279    
      3100   289.72215     -664.7972       164.94888     -499.84832    
      3200   277.65623     -656.31628      158.07933     -498.23695    
      3300   296.02139     -662.29609      168.53525     -493.76083    
      3400   301.50788     -668.55367      171.65891     -496.89476    
      3500   304.48938     -664.43729      173.35637     -491.08092    
      3600   319.36449     -671.6658       181.82529     -489.84051    
      3700   293.60093     -663.76373      167.1572      -496.60653    
      3800   284.34528     -668.49686      161.88764     -506.60922    
      3900   264.01228     -658.73896      150.31136     -508.4276     
      4000   253.91634     -657.82579      144.56339     -513.2624     
      4100   301.33182     -665.97778      171.55867     -494.41912    
      4200   277.9223      -657.63611      158.23081     -499.4053     
      4300   273.40967     -653.16332      155.66162     -497.5017     
      4400   289.82482     -668.57649      165.00733     -503.56916    
      4500   290.92304     -660.47553      165.63259     -494.84294    
      4600   301.96136     -671.03743      171.91708     -499.12034    
      4700   285.3754      -672.78624      162.47413     -510.31211    
      4800   295.58259     -675.42686      168.28543     -507.14144    
      4900   308.54361     -674.53748      175.66459     -498.87289    
      5000   286.10022     -672.66961      162.88679     -509.78282    
      5100   265.57719     -653.32363      151.20231     -502.12132    
      5200   272.27189     -656.04326      155.01384     -501.02942    
      5300   285.74227     -665.47095      162.68299     -502.78796    
      5400   283.71548     -673.14298      161.52907     -511.61391    
      5500   303.72998     -676.09235      172.92402     -503.16833    
      5600   323.77283     -684.17324      184.33511     -499.83812    
      5700   303.38833     -668.9566       172.72951     -496.22709    
      5800   286.25512     -659.37485      162.97498     -496.39987    
      5900   322.37938     -673.39091      183.54177     -489.84914    
      6000   309.41584     -667.84959      176.16118     -491.68841    
      6100   291.25885     -668.97236      165.82378     -503.14858    
      6200   296.34915     -665.32966      168.72186     -496.60781    
      6300   265.27291     -660.20342      151.02908     -509.17434    
      6400   284.8365      -667.58333      162.16731     -505.41602    
      6500   319.13544     -677.61228      181.69489     -495.9174     
      6600   288.08232     -663.14055      164.01527     -499.12528    
      6700   293.28905     -660.59793      166.97964     -493.6183     
      6800   308.75745     -662.91362      175.78633     -487.12728    
      6900   302.38396     -663.58824      172.15769     -491.43055    
      7000   305.64952     -659.16755      174.01689     -485.15066    
      7100   328.4405      -667.2489       186.99258     -480.25632    
      7200   287.08741     -654.60627      163.44883     -491.15744    
      7300   278.9436      -657.21075      158.81228     -498.39848    
      7400   323.25133     -678.28812      184.03821     -494.24991    
      7500   293.79605     -666.64875      167.26829     -499.38045    
      7600   303.51159     -675.06933      172.79969     -502.26964    
      7700   311.66955     -671.46368      177.4443      -494.01939    
      7800   291.37673     -665.33576      165.89089     -499.44486    
      7900   296.59811     -661.44957      168.8636      -492.58597    
      8000   323.70568     -670.30683      184.29688     -486.00995    
      8100   343.104       -671.61166      195.34102     -476.27064    
      8200   327.42379     -674.64111      186.41373     -488.22738    
      8300   322.31782     -672.84262      183.50673     -489.3359     
      8400   297.82503     -661.88272      169.56213     -492.32059    
      8500   304.34407     -671.16966      173.27364     -497.89601    
      8600   287.88832     -664.22257      163.90482     -500.31775    
      8700   280.20214     -662.51164      159.52881     -502.98284    
      8800   285.14496     -666.95753      162.34293     -504.6146     
      8900   284.75907     -657.50036      162.12323     -495.37713    
      9000   312.50945     -679.47435      177.92248     -501.55187    
      9100   295.99912     -674.29181      168.52257     -505.76923    
      9200   294.78372     -673.35672      167.83061     -505.52611    
      9300   299.98325     -671.33535      170.79088     -500.54448    
      9400   292.76948     -676.12113      166.68383     -509.4373     
      9500   280.49358     -678.72238      159.69473     -519.02765    
      9600   264.89184     -673.79267      150.81212     -522.98055    
      9700   284.58061     -675.09029      162.02162     -513.06867    
      9800   282.50259     -678.51053      160.83853     -517.672      
      9900   266.70814     -676.7525       151.84621     -524.90629    
     10000   265.43922     -673.67494      151.12376     -522.55118    
Loop time of 2.21814 on 4 procs for 10000 steps with 192 atoms

Performance: 194.757 ns/day, 0.123 hours/ns, 4508.272 timesteps/s, 865.588 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.86359    | 0.9361     | 1.0096     |   6.3 | 42.20
Bond    | 0.0078274  | 0.0086754  | 0.0093612  |   0.7 |  0.39
Kspace  | 0.43754    | 0.50493    | 0.57307    |   7.9 | 22.76
Neigh   | 0.025827   | 0.025921   | 0.026012   |   0.1 |  1.17
Comm    | 0.17933    | 0.1855     | 0.19103    |   1.3 |  8.36
Output  | 0.000671   | 0.00096621 | 0.0013313  |   0.0 |  0.04
Modify  | 0.44709    | 0.48726    | 0.5298     |   5.2 | 21.97
Other   |            | 0.06879    |            |       |  3.10

Nlocal:             48 ave          51 max          42 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:         2763.5 ave        2827 max        2713 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:        10958.8 ave       11629 max        9950 min
Histogram: 1 0 0 0 0 1 0 0 1 1

Total # of neighbors = 43835
Ave neighs/atom = 228.30729
Ave special neighs/atom = 2
Neighbor list builds = 122
Dangerous builds = 0

Total wall time: 0:00:02
